12-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dideuterio-2-methylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

C33H32N2O — CID 168816229

IUPAC12-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dideuterio-2-methylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
SMILES[2H]C([2H])([2H])c1nc(-c2cc(C(C)(C)C)c3ccccc3c2)c2c(n1)oc1c3cccc(C([2H])([2H])C(C)C)c3ccc12
InChIInChI=1S/C33H32N2O/c1-19(2)16-21-11-9-13-26-24(21)14-15-27-29-30(34-20(3)35-32(29)36-31(26)27)23-17-22-10-7-8-12-25(22)28(18-23)33(4,5)6/h7-15,17-19H,16H2,1-6H3/i3D3,16D2
InChIKeyIAHAHVJIJZTZBW-QWWQMIBNSA-N
MW477.66 g/mol
LogP9.15
Rot. Bonds4

About 12-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dideuterio-2-methylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

12-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dideuterio-2-methylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (PubChem CID 168816229) has the molecular formula C33H32N2O and a molecular weight of 477.66 g/mol. Its IUPAC name is 12-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dideuterio-2-methylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.

Molecular Properties

Compound Name12-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dideuterio-2-methylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
PubChem CID168816229
Molecular FormulaC33H32N2O
Molecular Weight477.66 g/mol
Exact Mass477.28
IUPAC Name12-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dideuterio-2-methylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
SMILES[2H]C([2H])([2H])c1nc(-c2cc(C(C)(C)C)c3ccccc3c2)c2c(n1)oc1c3cccc(C([2H])([2H])C(C)C)c3ccc12
InChIInChI=1S/C33H32N2O/c1-19(2)16-21-11-9-13-26-24(21)14-15-27-29-30(34-20(3)35-32(29)36-31(26)27)23-17-22-10-7-8-12-25(22)28(18-23)33(4,5)6/h7-15,17-19H,16H2,1-6H3/i3D3,16D2
InChIKeyIAHAHVJIJZTZBW-QWWQMIBNSA-N
XLogP9.15
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.66
LogP ≤ 59.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dideuterio-2-methylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene with MolForge

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Related Compounds

12-(4-tert-butylnaphthalen-2-yl)-5-(1,1-dideuterio-2,2-dimethylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
CID 168816477
12-(4-tert-butylnaphthalen-2-yl)-14-methyl-5-propan-2-yl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
CID 168815916
12-(4-tert-butylnaphthalen-2-yl)-3-(2-methylpropyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11,13,15-octaene
CID 168816142
8-(4-tert-butylnaphthalen-2-yl)-6,16,16,19,19-pentamethyl-3-oxa-5,7-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,13,15(20)-octaene
CID 168815870
6-(4-tert-butylnaphthalen-2-yl)-14-(2-methylpropyl)-16-oxa-8-thia-5-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10,12,14-heptaene
CID 170545618
2-(4-tert-butylnaphthalen-2-yl)-4-[3-(2-methylpropyl)-1-benzofuran-4-yl]pyridine
CID 171741293
1-(4-tert-butylnaphthalen-2-yl)-7-(2-methylpropyl)-[1]benzofuro[2,3-c]pyridine
CID 154599340
6-(4-tert-butylnaphthalen-2-yl)-1,3-dimethyl-10-propan-2-yl-[1]benzofuro[3,2-c]quinoline
CID 167354769
12-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-14-methyl-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 168816532
4-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-3-(2-methylpropyl)furo[3,2-c]pyridine
CID 171741873
4-(4-tert-butylnaphthalen-2-yl)-2,3-dimethylfuro[3,2-c]quinoline
CID 166570041
8-(4-tert-butylnaphthalen-2-yl)-4,11-dimethyl-3,12-dioxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,7,10-pentaene
CID 172520345

Frequently Asked Questions

What is the IUPAC name of 12-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dideuterio-2-methylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The IUPAC name of 12-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dideuterio-2-methylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (CID 168816229) is 12-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dideuterio-2-methylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.
What is the SMILES notation for 12-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dideuterio-2-methylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The canonical SMILES for 12-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dideuterio-2-methylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is [2H]C([2H])([2H])c1nc(-c2cc(C(C)(C)C)c3ccccc3c2)c2c(n1)oc1c3cccc(C([2H])([2H])C(C)C)c3ccc12.
What is the InChIKey of 12-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dideuterio-2-methylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The InChIKey is IAHAHVJIJZTZBW-QWWQMIBNSA-N. The full InChI is InChI=1S/C33H32N2O/c1-19(2)16-21-11-9-13-26-24(21)14-15-27-29-30(34-20(3)35-32(29)36-31(26)27)23-17-22-10-7-8-12-25(22)28(18-23)33(4,5)6/h7-15,17-19H,16H2,1-6H3/i3D3,16D2.
What are the key properties of 12-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dideuterio-2-methylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
12-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dideuterio-2-methylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene has a molecular weight of 477.66 g/mol, XLogP of 9.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-tert-butylnaphthalen-2-yl)-6-(1,1-dideuterio-2-methylpropyl)-14-(trideuteriomethyl)-17-oxa-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is sourced from PubChem (CID 168816229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).